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ASE database
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Dipole_val
ads_E
ads_site
age
Time since creation
atom_E
calculator
ASE-calculator name
charge
Net charge in unit cell
|e|
distance
energy
Total energy
eV
fmax
Maximum force
eV/Ang
formula
Chemical formula
id
Uniqe row ID
magmom
Magnetic moment
au
mass
Sum of atomic masses in unit cell
au
natoms
Number of atoms
pbc
Periodic boundary conditions
plane_index
slab_E
smax
Maximum stress on unit cell
eV/Ang
3
str_E
unique_id
Random (unique) ID
user
Username
volume
Volume of unit cell
Ang
3
Displaying rows 526-550 out of 594
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VASP file
last_column file
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ads_E
ads_site
Time since creation (age)
atom_E
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
Chemical formula (formula)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
slab_E
Maximum stress on unit cell (smax)
str_E
Volume of unit cell (volume)
Rows: 25
10
25
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200
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ID
✕
Dipole_val
✕
Username
✕
Calculator
✕
526
-0.793
hecc
vasp
527
0.375
hecc
vasp
528
0.645
hecc
vasp
529
0.716
hecc
vasp
530
0.779
hecc
vasp
531
0.691
hecc
vasp
532
-0.008
hecc
vasp
533
-4.509
hecc
vasp
534
-2.586
hecc
vasp
535
-0.999
hecc
vasp
536
0.033
hecc
vasp
537
0.599
hecc
vasp
538
0.730
hecc
vasp
539
0.342
hecc
vasp
540
-0.060
hecc
vasp
541
0.018
hecc
vasp
542
-0.018
hecc
vasp
543
-3.363
hecc
vasp
544
-0.802
hecc
vasp
545
0.352
hecc
vasp
546
0.620
hecc
vasp
547
0.718
hecc
vasp
548
0.820
hecc
vasp
549
0.747
hecc
vasp
550
-0.010
hecc
vasp
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